3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol

C20H32O2 — CID 173441738

IUPAC3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol
SMILESCC(C=CC=C(C)C(O)C=C1C(C)CCCC1(C)C)=CCO
InChIInChI=1S/C20H32O2/c1-15(11-13-21)8-6-9-17(3)19(22)14-18-16(2)10-7-12-20(18,4)5/h6,8-9,11,14,16,19,21-22H,7,10,12-13H2,1-5H3
InChIKeyZBORQKBINAWKLI-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.56
Rot. Bonds5

About 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol

3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol (PubChem CID 173441738) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol.

Molecular Properties

Compound Name3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol
PubChem CID173441738
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol
SMILESCC(C=CC=C(C)C(O)C=C1C(C)CCCC1(C)C)=CCO
InChIInChI=1S/C20H32O2/c1-15(11-13-21)8-6-9-17(3)19(22)14-18-16(2)10-7-12-20(18,4)5/h6,8-9,11,14,16,19,21-22H,7,10,12-13H2,1-5H3
InChIKeyZBORQKBINAWKLI-UHFFFAOYSA-N
XLogP4.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol?
The IUPAC name of 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol (CID 173441738) is 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol.
What is the SMILES notation for 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol?
The canonical SMILES for 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol is CC(C=CC=C(C)C(O)C=C1C(C)CCCC1(C)C)=CCO.
What is the InChIKey of 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol?
The InChIKey is ZBORQKBINAWKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(11-13-21)8-6-9-17(3)19(22)14-18-16(2)10-7-12-20(18,4)5/h6,8-9,11,14,16,19,21-22H,7,10,12-13H2,1-5H3.
What are the key properties of 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol?
3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol has a molecular weight of 304.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-9-(2,2,6-trimethylcyclohexylidene)nona-2,4,6-triene-1,8-diol is sourced from PubChem (CID 173441738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).